1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea;ethane;4-isothiocyanato-1,2-dimethoxybenzene

C26H35N5O4S2 — CID 145463609

IUPAC1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea;ethane;4-isothiocyanato-1,2-dimethoxybenzene
SMILESCC.COc1ccc(N=C=S)cc1OC.COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC
InChIInChI=1S/C15H20N4O2S.C9H9NO2S.C2H6/c1-20-13-5-4-12(10-14(13)21-2)18-15(22)17-6-3-8-19-9-7-16-11-19;1-11-8-4-3-7(10-6-13)5-9(8)12-2;1-2/h4-5,7,9-11H,3,6,8H2,1-2H3,(H2,17,18,22);3-5H,1-2H3;1-2H3
InChIKeyJDQTYYWBRRSKJD-UHFFFAOYSA-N
MW545.73 g/mol
LogP5.74
Rot. Bonds10

About 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea;ethane;4-isothiocyanato-1,2-dimethoxybenzene

1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea;ethane;4-isothiocyanato-1,2-dimethoxybenzene (PubChem CID 145463609) has the molecular formula C26H35N5O4S2 and a molecular weight of 545.73 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea;ethane;4-isothiocyanato-1,2-dimethoxybenzene.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea;ethane;4-isothiocyanato-1,2-dimethoxybenzene
PubChem CID145463609
Molecular FormulaC26H35N5O4S2
Molecular Weight545.73 g/mol
Exact Mass545.21
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea;ethane;4-isothiocyanato-1,2-dimethoxybenzene
SMILESCC.COc1ccc(N=C=S)cc1OC.COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC
InChIInChI=1S/C15H20N4O2S.C9H9NO2S.C2H6/c1-20-13-5-4-12(10-14(13)21-2)18-15(22)17-6-3-8-19-9-7-16-11-19;1-11-8-4-3-7(10-6-13)5-9(8)12-2;1-2/h4-5,7,9-11H,3,6,8H2,1-2H3,(H2,17,18,22);3-5H,1-2H3;1-2H3
InChIKeyJDQTYYWBRRSKJD-UHFFFAOYSA-N
XLogP5.74
TPSA91.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[(2R)-3-imidazol-1-yl-2-methylpropyl]thiourea
CID 6539199
1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 25022550
1-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 100664909
1-(3,5-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 4506024
methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
CID 100664991
N-(3,4-dimethoxyphenyl)-5-imidazol-1-ylpentanamide
CID 11558534
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea
CID 6539187
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111213512
N-(3,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropylamino)cyclopentane-1-carboxamide
CID 165177168
1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 100664878
1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea
CID 2725123

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea;ethane;4-isothiocyanato-1,2-dimethoxybenzene?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea;ethane;4-isothiocyanato-1,2-dimethoxybenzene (CID 145463609) is 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea;ethane;4-isothiocyanato-1,2-dimethoxybenzene.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea;ethane;4-isothiocyanato-1,2-dimethoxybenzene?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea;ethane;4-isothiocyanato-1,2-dimethoxybenzene is CC.COc1ccc(N=C=S)cc1OC.COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea;ethane;4-isothiocyanato-1,2-dimethoxybenzene?
The InChIKey is JDQTYYWBRRSKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S.C9H9NO2S.C2H6/c1-20-13-5-4-12(10-14(13)21-2)18-15(22)17-6-3-8-19-9-7-16-11-19;1-11-8-4-3-7(10-6-13)5-9(8)12-2;1-2/h4-5,7,9-11H,3,6,8H2,1-2H3,(H2,17,18,22);3-5H,1-2H3;1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea;ethane;4-isothiocyanato-1,2-dimethoxybenzene?
1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea;ethane;4-isothiocyanato-1,2-dimethoxybenzene has a molecular weight of 545.73 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea;ethane;4-isothiocyanato-1,2-dimethoxybenzene is sourced from PubChem (CID 145463609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).